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Resources (21-34 of 34)

1. A Batch Reification/Fusion Optimization Framework for Bayesian-based Material Optimization

   Tools | 27 Apr 2021 | Contributor(s):: Richard Couperthwaite, Raymundo Arroyave

   This tool is a Bayesian optimization framework that allows for a combination of a multi-fidelity (Reification/Fusion) optimization approach with a Batch Bayesian Approach.

2. Recursive algorithm for NEGF in Python GPU version

   Downloads | 02 Feb 2021 | Contributor(s):: Ning Yang, Tong Wu, Jing Guo

   This folder contains two Python functions for GPU-accelerated simulation, which implements the recursive algorithm in the non-equilibrium Green’s function (NEGF) formalism. Compared to the matlab implementation [1], the GPU version allows massive parallel running over many cores on GPU...

3. Hands-On Data Science and Machine Learning in Undergraduate Education

   Courses | 07 Oct 2020 | Contributor(s):: Alejandro Strachan, Saaketh Desai, Juan Carlos Verduzco Gastelum, Michael N Sakano, Zachary D McClure, Joseph M. Cychosz, Jared Gray West

   This series of modules introduce key concepts in data science in the context of application in materials science and engineering.

4. Running a Python 3 Script in a nanoHUB Jupyter Notebook

   Online Presentations | 01 May 2020 | Contributor(s):: Tanya Faltens

   This tutorial will show you how to create and run Python 3 code in a Jupyter notebook, rather than creating and running a Python script. We are working along with Chapter 1.8 “Writing a program” in the Python for Everybody course. In this lesson they execute a Python script that...

5. A Python Script to Generate an Eigenvalue Spectrum from the EIG File (SIESTA)

   Downloads | 06 Jan 2020 | Contributor(s):: Kamalpreet Singh

   EIG Plot - Eigenvalue spectrum Generation This script automatically plots the .EIG file generated by the SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) program to see the eigenvalue spectrum to visualize the spread of eigenvalues.

6. A Python Script for Siesta Structure/Coordinate Block Generation

   Downloads | 06 Jan 2020 | Contributor(s):: Kamalpreet Singh

   Siesta Structure/Coordinate Block Generation This script will read a .xyz file and prepare a coordinate file for Siesta. The coordinate block can be copied directly to the clipboard or saved as a text file.

7. A Python Script For Energy Diagram Generation (CP2K NEB)

   Downloads | 16 Dec 2019 | Contributor(s):: Kamalpreet Singh, Oleksandr Voznyy

   This python script utilizes the .ener file generated by an NEB calculation performed in CP2K (quantum chemistry and solid-state physics software package) to generate the corresponding energy diagram alongside the appropriate raw data.

8. GUI for the Surface Evolver - Polycrystalline Grain Growth

   Presentation Materials | 08 Aug 2018 | Contributor(s):: Kevin K Ngo, Lucas Darby Robinson

   This poster summarizes how the the online simulation tool, GUI for the Surface Evolver, was created as well as how it will impact research in polycrystalline grain growth. Polycrystalline grains have surface energies and tensions associated with them that cause grain boundaries to move...

9. Bayesian Calibration

   Tools | 18 Feb 2014 | Contributor(s):: Martin Hunt, Benjamin P Haley, Jan Ebinger, Alejandro Strachan

   Given a model, input data for some paramaters and output data, calibrate unknown input parameters

10. Near-field radiation transport between two planes

    Tools | 28 Aug 2012 | Contributor(s):: Majid alDosari, Greg Walker

    Calculates the radiation exchange between two parallel half-spaces

11. NEMO5 Tutorial 4D: NEMO5 Python Solvers

    Online Presentations | 17 Jul 2012 | Contributor(s):: Daniel F Mejia

    This tutorial presents a brief introduction to PythonSolvers, a way to expand NEMO5 functionality using Python. Basic principles and a walk through are presented.

12. Stretching simulation of an alpha-helical protein domain

    Tools | 10 Jan 2011 | Contributor(s):: Markus Buehler, Justin Riley, Joo-Hyoung Lee, Jeffrey C Grossman

    Uses steered molecular dynamics (SMD) to apply a tensile load to the ends of a molecule (such as an alpha-helical protein domain)

13. Hyperlens Layer Designer

    Tools | 03 Jun 2008 | Contributor(s):: Matt Swanson, Alexander V. Kildishev, Xingjie Ni

    Design a hyperlens using concentric cylindrical layers of various materials

14. Scientific Computing with Python

    5.0 out of 5 stars 

    Online Presentations | 24 Oct 2004 | Contributor(s):: Eric Jones, Travis Oliphant

    INSTRUCTORS: Eric Jones and Travis Oliphant. Sunday, October 24, 9:00 a.m. - 5:00 p.m. Room 322, Stewart Center Python has emerged as an excellent choice for scientific computing because of its simple syntax, ease of use, and elegant multi-dimensional array arithmetic. Its interpreted...